A cavity whose points ride rigidly on their owner atoms, for derivatives beyond the frozen-cavity gradient. More...

#include <cosmo_kernel.h>

Public Attributes
const Mat3N &	atom_positions
const Mat3N &	points
const Vec &	areas
const IVec &	owner
const Vec &	atom_radii
double	smoothing_width {0.0}

Detailed Description

A cavity whose points ride rigidly on their owner atoms, for derivatives beyond the frozen-cavity gradient.

With smoothing_width > 0 each area is a0_k · w_k, the smooth weight of solvent::surface::solvent_surface,

w_k = Π_{l ≠ owner(k)} s(|r_k − R_l|), s(d) = ½(1 + erf((d − r_l)/width)),

so areas, and the A diagonal built from them, depend on the geometry; with zero width they are fixed. Derivatives are with respect to the 3N nuclear coordinates, index 3·atom + xyz.

Member Data Documentation

◆ areas

const Vec& occ::scrf::detail::CavityGeometry::areas

◆ atom_positions

const Mat3N& occ::scrf::detail::CavityGeometry::atom_positions

◆ atom_radii

const Vec& occ::scrf::detail::CavityGeometry::atom_radii

◆ owner

const IVec& occ::scrf::detail::CavityGeometry::owner

◆ points

const Mat3N& occ::scrf::detail::CavityGeometry::points

◆ smoothing_width

double occ::scrf::detail::CavityGeometry::smoothing_width {0.0}

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/scrf/cosmo_kernel.h

Public Attributes